(3R,4S,5R,6R)-2-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis[(triphenylmethoxy)methyl]oxolan-2-yl]oxy}-6-[(triphenylmethoxy)methyl]oxane-3,4,5-triol

• ChemBase ID: 179299
• Molecular Formular: C69H64O11
• Molecular Mass: 1069.23986
• Monoisotopic Mass: 1068.44486287
• SMILES: [C@H]1([C@@H]([C@](O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1)(COC(c1ccccc1)(c1ccccc1)c1ccccc1)OC1[C@H]([C@H]([C@H]([C@@H](O1)COC(c1ccccc1)(c1ccccc1)c1ccccc1)O)O)O)O)O
• Canonical SMILES: O[C@@H]1[C@H](O)C(O[C@H]([C@@H]1O)COC(c1ccccc1)(c1ccccc1)c1ccccc1)O[C@]1(COC(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@@H]([C@@H]([C@@H]1O)O)COC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C69H64O11/c70-60-58(46-75-67(49-28-10-1-11-29-49,50-30-12-2-13-31-50)51-32-14-3-15-33-51)78-65(63(73)62(60)72)80-66(48-77-69(55-40-22-7-23-41-55,56-42-24-8-25-43-56)57-44-26-9-27-45-57)64(74)61(71)59(79-66)47-76-68(52-34-16-4-17-35-52,53-36-18-5-19-37-53)54-38-20-6-21-39-54/h1-45,58-65,70-74H,46-48H2/t58-,59-,60+,61-,62+,63-,64+,65?,66+/m1/s1
• InChIKey: FDBQYPHCLHBUKL-ZQNNJOQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S,5R,6R)-2-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis[(triphenylmethoxy)methyl]oxolan-2-yl]oxy}-6-[(triphenylmethoxy)methyl]oxane-3,4,5-triol
• IUPAC Traditional name: (3R,4S,5R,6R)-2-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis[(triphenylmethoxy)methyl]oxolan-2-yl]oxy}-6-[(triphenylmethoxy)methyl]oxane-3,4,5-triol
• Synonyms: 1,6-Bis-O-(triphenylmethyl)-β-D-fructofuranosyl 6-O-(Triphenylmethyl)-α-D-glucopyranoside; 1,6-Di-O-trityl-β-D-fructofuranosyl 6-O-Trityl-α-D-glucopyranoside; 1',6,6'-Tri-O-tritylsucrose; 1',6,6'-Tri-O-tritylsucrose

Database IDs

• CAS Number: 35674-14-7
• PubChem SID: 164235209
• PubChem CID: 71752857

CALCULATED PROPERTIES

• Acid pKa: 11.852187
• H Acceptors: 11
• H Donor: 5
• LogD (pH = 5.5): 12.871409
• LogD (pH = 7.4): 12.871395
• Log P: 12.87141
• Molar Refractivity: 308.1783 cm^3
• Polarizability: 120.47212 Å^3
• Polar Surface Area: 156.53 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane; Methanol